2-[(1S,5S)-3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide

C21H24N4O3 — CID 98060387

IUPAC2-[(1S,5S)-3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
SMILESCc1nc2ccc(NC(=O)CN3[C@H]4CC[C@H]3CC(O)(c3ccco3)C4)cc2[nH]1
InChIInChI=1S/C21H24N4O3/c1-13-22-17-7-4-14(9-18(17)23-13)24-20(26)12-25-15-5-6-16(25)11-21(27,10-15)19-3-2-8-28-19/h2-4,7-9,15-16,27H,5-6,10-12H2,1H3,(H,22,23)(H,24,26)/t15-,16-/m0/s1
InChIKeyUDWOAMXGLDJPDC-HOTGVXAUSA-N
MW380.45 g/mol
LogP2.92
Rot. Bonds4

About 2-[(1S,5S)-3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide

2-[(1S,5S)-3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide (PubChem CID 98060387) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-[(1S,5S)-3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[(1S,5S)-3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
PubChem CID98060387
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name2-[(1S,5S)-3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
SMILESCc1nc2ccc(NC(=O)CN3[C@H]4CC[C@H]3CC(O)(c3ccco3)C4)cc2[nH]1
InChIInChI=1S/C21H24N4O3/c1-13-22-17-7-4-14(9-18(17)23-13)24-20(26)12-25-15-5-6-16(25)11-21(27,10-15)19-3-2-8-28-19/h2-4,7-9,15-16,27H,5-6,10-12H2,1H3,(H,22,23)(H,24,26)/t15-,16-/m0/s1
InChIKeyUDWOAMXGLDJPDC-HOTGVXAUSA-N
XLogP2.92
TPSA94.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(1S,5S)-3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S)-3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide?
The IUPAC name of 2-[(1S,5S)-3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide (CID 98060387) is 2-[(1S,5S)-3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide.
What is the SMILES notation for 2-[(1S,5S)-3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide?
The canonical SMILES for 2-[(1S,5S)-3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide is Cc1nc2ccc(NC(=O)CN3[C@H]4CC[C@H]3CC(O)(c3ccco3)C4)cc2[nH]1.
What is the InChIKey of 2-[(1S,5S)-3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide?
The InChIKey is UDWOAMXGLDJPDC-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-13-22-17-7-4-14(9-18(17)23-13)24-20(26)12-25-15-5-6-16(25)11-21(27,10-15)19-3-2-8-28-19/h2-4,7-9,15-16,27H,5-6,10-12H2,1H3,(H,22,23)(H,24,26)/t15-,16-/m0/s1.
What are the key properties of 2-[(1S,5S)-3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide?
2-[(1S,5S)-3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide has a molecular weight of 380.45 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S)-3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide is sourced from PubChem (CID 98060387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).